Finding the difference in Helmholtz free energy using thermodynamic integration

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In summary, the conversation discusses the process of thermodynamic integration and the desire to compare results between a real gas and an ideal gas, specifically for a Lennard-Jones fluid. The individual is seeking examples of how the integration of the average derivative of coupled potential energy is performed for this system.
  • #1
VVS2000
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Finding out difference in helmholtz free energy using thermodynamic integration by using a ideal gas system as reference and lennard jones system as our system of interest
If there any solved papers or even python simulations to find this please share
I understood the process of thermodynamic integration but computationally I want to see how this integration of average of derivative of coupled potential energy is done
 
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  • #2
You want to compare the result for a real gas with that for an ideal gas, right? Any particular scenario you want to look at?
 
  • #3
Chestermiller said:
You want to compare the result for a real gas with that for an ideal gas, right? Any particular scenario you want to look at?
Yeah for a lennard jones fluid, and basically I want to perform a computation of this integration process
But I am not able to understand how this integration is performed
 
  • #4
VVS2000 said:
Yeah for a lennard jones fluid, and basically I want to perform a computation of this integration process
But I am not able to understand how this integration is performed
Please provide a specific example of a physical system passing from an initial state to final state.
 

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